methyl 7-[bis(dimethylamino)methylideneamino]heptanoate;hydroiodide

C13H28IN3O2 — CID 111040562

IUPACmethyl 7-[bis(dimethylamino)methylideneamino]heptanoate;hydroiodide
SMILESCOC(=O)CCCCCCN=C(N(C)C)N(C)C.I
InChIInChI=1S/C13H27N3O2.HI/c1-15(2)13(16(3)4)14-11-9-7-6-8-10-12(17)18-5;/h6-11H2,1-5H3;1H
InChIKeyALNXAEBVAINNMQ-UHFFFAOYSA-N
MW385.29 g/mol
LogP2.21
Rot. Bonds7

About methyl 7-[bis(dimethylamino)methylideneamino]heptanoate;hydroiodide

methyl 7-[bis(dimethylamino)methylideneamino]heptanoate;hydroiodide (PubChem CID 111040562) has the molecular formula C13H28IN3O2 and a molecular weight of 385.29 g/mol. Its IUPAC name is methyl 7-[bis(dimethylamino)methylideneamino]heptanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 7-[bis(dimethylamino)methylideneamino]heptanoate;hydroiodide
PubChem CID111040562
Molecular FormulaC13H28IN3O2
Molecular Weight385.29 g/mol
Exact Mass385.12
IUPAC Namemethyl 7-[bis(dimethylamino)methylideneamino]heptanoate;hydroiodide
SMILESCOC(=O)CCCCCCN=C(N(C)C)N(C)C.I
InChIInChI=1S/C13H27N3O2.HI/c1-15(2)13(16(3)4)14-11-9-7-6-8-10-12(17)18-5;/h6-11H2,1-5H3;1H
InChIKeyALNXAEBVAINNMQ-UHFFFAOYSA-N
XLogP2.21
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl tricosanedioate
CID 12632762
methyl 7-[[amino(diethylamino)methylidene]amino]heptanoate
CID 111040539
methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide
CID 111029119
2-[4-(2-methoxyethoxy)butyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111095275
methyl 6-[(6-methoxy-6-oxohexyl)-methylamino]hexanoate
CID 157418406
dimethyl hexanedioate;stannane
CID 173290076
methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
CID 111040535
2-decyl-1,1,3,3-tetramethylguanidine
CID 13127985
dimethyl 9-oxooctadecanedioate
CID 544455

Frequently Asked Questions

What is the IUPAC name of methyl 7-[bis(dimethylamino)methylideneamino]heptanoate;hydroiodide?
The IUPAC name of methyl 7-[bis(dimethylamino)methylideneamino]heptanoate;hydroiodide (CID 111040562) is methyl 7-[bis(dimethylamino)methylideneamino]heptanoate;hydroiodide.
What is the SMILES notation for methyl 7-[bis(dimethylamino)methylideneamino]heptanoate;hydroiodide?
The canonical SMILES for methyl 7-[bis(dimethylamino)methylideneamino]heptanoate;hydroiodide is COC(=O)CCCCCCN=C(N(C)C)N(C)C.I.
What is the InChIKey of methyl 7-[bis(dimethylamino)methylideneamino]heptanoate;hydroiodide?
The InChIKey is ALNXAEBVAINNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2.HI/c1-15(2)13(16(3)4)14-11-9-7-6-8-10-12(17)18-5;/h6-11H2,1-5H3;1H.
What are the key properties of methyl 7-[bis(dimethylamino)methylideneamino]heptanoate;hydroiodide?
methyl 7-[bis(dimethylamino)methylideneamino]heptanoate;hydroiodide has a molecular weight of 385.29 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[bis(dimethylamino)methylideneamino]heptanoate;hydroiodide is sourced from PubChem (CID 111040562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).